Mrv0541 05041407312D          

 21 23  0  0  1  0            999 V2000
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -1.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  6  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  2  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
  9 15  1  6  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
  7 17  1  1  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
  7 19  1  6  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03735

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=NC2=C(C)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9+/m0/s1

> <INCHI_KEY>
SJXRKKYXNZWKDB-DJLDLDEBSA-N

> <FORMULA>
C11H14N4O3

> <MOLECULAR_WEIGHT>
250.2539

> <EXACT_MASS>
250.106590334

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009476264364391274

> <JCHEM_AVERAGE_POLARIZABILITY>
24.815522584220837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5R)-2-(hydroxymethyl)-5-(6-methyl-9H-purin-9-yl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.8244872156666666

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.785104071288176

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.886743465220665

> <JCHEM_PKA_STRONGEST_BASIC>
2.9779138520921866

> <JCHEM_POLAR_SURFACE_AREA>
93.29

> <JCHEM_REFRACTIVITY>
61.262499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03735

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02147

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine

$$$$